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[ CAS No. 945-51-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 945-51-7
Chemical Structure| 945-51-7
Chemical Structure| 945-51-7
Structure of 945-51-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 945-51-7 ]

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Product Details of [ 945-51-7 ]

CAS No. :945-51-7 MDL No. :MFCD00002085
Formula : C12H10OS Boiling Point : -
Linear Structure Formula :- InChI Key :JJHHIJFTHRNPIK-UHFFFAOYSA-N
M.W : 202.27 Pubchem ID :13679
Synonyms :

Calculated chemistry of [ 945-51-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.69
TPSA : 36.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.258 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.716 mg/ml ; 0.00354 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00234 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 945-51-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 945-51-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 945-51-7 ]
  • Downstream synthetic route of [ 945-51-7 ]

[ 945-51-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 945-51-7 ]
  • [ 1013-23-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 17, p. 4574 - 4577
  • 2
  • [ 3741-38-6 ]
  • [ 60-29-7 ]
  • [ 945-51-7 ]
  • [ 540-51-2 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 454,457
  • 3
  • [ 945-51-7 ]
  • [ 98-16-8 ]
  • [ 101-23-5 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 4, p. 1134 - 1137
  • 4
  • [ 120-12-7 ]
  • [ 112921-52-5 ]
  • [ 945-51-7 ]
  • [ 477-75-8 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 24, p. 2727 - 2730
  • 5
  • [ 945-51-7 ]
  • [ 57341-98-7 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 19, p. 5454 - 5457
  • 6
  • [ 951-92-8 ]
  • [ 945-51-7 ]
  • [ 1774-36-3 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 22, p. 6341 - 6348